methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate

C30H40O11 — CID 124827078

IUPACmethyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILESC=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]13C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@@]21C
InChIInChI=1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3/t16-,18-,19+,20+,21-,22+,27-,28-,29+,30-/m1/s1
InChIKeyFFXYBQSGDXRLHS-OZTNJUCUSA-N
MW576.64 g/mol
LogP2.11
Rot. Bonds3

About methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate

methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate (PubChem CID 124827078) has the molecular formula C30H40O11 and a molecular weight of 576.64 g/mol. Its IUPAC name is methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
PubChem CID124827078
Molecular FormulaC30H40O11
Molecular Weight576.64 g/mol
Exact Mass576.26
IUPAC Namemethyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
SMILESC=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]13C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@@]21C
InChIInChI=1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3/t16-,18-,19+,20+,21-,22+,27-,28-,29+,30-/m1/s1
InChIKeyFFXYBQSGDXRLHS-OZTNJUCUSA-N
XLogP2.11
TPSA159.57 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.64
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate with MolForge

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Related Compounds

methyl (2S,4aR,4bR,5R,6R,6aR,10aR,10bR,12aS)-5,6-diacetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 95223159
methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 51693854
methyl (2S,4aS,4bS,5S,6aR,10aS,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 125038282
methyl (2'S,4R,4'aR,4'bS,5R,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
CID 146682439
methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
CID 146682437
[(1S,2R,3S,8S,10R,11R,12S,15S,17S)-3-hydroxy-2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadecan-10-yl] acetate
CID 93046643
[(1R,2R,3S,4R,5S,6S,8S,10R,11R,12R,15S)-3,4-diacetyloxy-2,8,11-trihydroxy-1,5,15-trimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-6-yl] acetate
CID 14866182
[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
methyl (1R,4aS,9S,10S,10aR)-10-acetyloxy-5,9-dihydroxy-1,4a-dimethyl-4-oxo-7-propan-2-yl-3,9,10,10a-tetrahydro-2H-phenanthrene-1-carboxylate
CID 124853482
methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate
CID 163162934
methyl (1S,3R,4S,5R,7R,8R,9S,10S,11R,12R,13S,17S)-1,11-diacetyloxy-17-(furan-3-yl)-3,7-dihydroxy-4,8,10,13-tetramethyl-12-(2-methylpropanoyloxy)-15-oxo-1,2,3,5,6,7,9,11,12,14,16,17-dodecahydrocyclopenta[a]phenanthrene-4-carboxylate
CID 11296777
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The IUPAC name of methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate (CID 124827078) is methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate.
What is the SMILES notation for methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The canonical SMILES for methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate is C=C1C[C@H]2[C@@](C)([C@@H]3C(=O)O[C@@](C)(C(=O)OC)C(=O)[C@]13C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1C(C)(C)C(=O)C[C@@H](O)[C@@]21C.
What is the InChIKey of methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
The InChIKey is FFXYBQSGDXRLHS-OZTNJUCUSA-N. The full InChI is InChI=1S/C30H40O11/c1-13-11-16-28(7)18(34)12-17(33)26(4,5)20(28)19(39-14(2)31)22(40-15(3)32)29(16,8)21-23(35)41-30(9,25(37)38-10)24(36)27(13,21)6/h16,18-22,34H,1,11-12H2,2-10H3/t16-,18-,19+,20+,21-,22+,27-,28-,29+,30-/m1/s1.
What are the key properties of methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate?
methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate has a molecular weight of 576.64 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate is sourced from PubChem (CID 124827078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).